Dear LAMMPS users,
I’m trying to compute thermal conductivity using Compute Heat/flux command and correlate.py from manual.
Thermal conductivity is calculated using this eq.
(thermal conductivity)
= (result from correlate.py) * (time step) / (volume) / (Boltzmann constant) / (temperature)^2 * (unit conversion factor)
But the thermal conductivity result is exactly linear to the time step. (0.2fs~2fs)
I don’t know where is my mistake.
Here is my script. Thanks.